ACROSORGANICS-ZINC01641049

MMsINC code: MMs00010081

• Type: Ionized
• Formula: C₃H₄BrO₂-
• SMILES: BrCCC(=O)[O-]
• InChI: InChI=1/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=-3.03506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.967 g/mol
• logS: -0.82228
• SlogP: -0.4787
• Reactive groups: 1

Topological Properties

• Globularity: 0.149653
• Sterimol/B1: 2.31408
• Sterimol/B2: 2.37787
• Sterimol/B3: 2.37793
• Sterimol/B4: 3.84167
• Sterimol/L: 9.16107

Surface and Volume Properties

• Accessible surface: 260.592
• Positive charged surface: 93.9937
• Negative charged surface: 166.598
• Volume: 99.125
• Hydrophobic surface: 70.9567
• Hydrophilic surface: 189.6353

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1